N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide

C27H22F2N4O2S — CID 66812981

IUPACN-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cccc(F)c2)s1
InChIInChI=1S/C27H22F2N4O2S/c1-16-14-30-27(36-16)26(34)32-17(2)25(18-4-3-5-21(29)12-18)35-23-10-11-24-19(13-23)15-31-33(24)22-8-6-20(28)7-9-22/h3-15,17,25H,1-2H3,(H,32,34)/t17-,25+/m0/s1
InChIKeyCXZWHCSORPLFGV-SSOJOUAXSA-N
MW504.56 g/mol
LogP6.01
Rot. Bonds7

About N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide

N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide (PubChem CID 66812981) has the molecular formula C27H22F2N4O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
PubChem CID66812981
Molecular FormulaC27H22F2N4O2S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC NameN-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cccc(F)c2)s1
InChIInChI=1S/C27H22F2N4O2S/c1-16-14-30-27(36-16)26(34)32-17(2)25(18-4-3-5-21(29)12-18)35-23-10-11-24-19(13-23)15-31-33(24)22-8-6-20(28)7-9-22/h3-15,17,25H,1-2H3,(H,32,34)/t17-,25+/m0/s1
InChIKeyCXZWHCSORPLFGV-SSOJOUAXSA-N
XLogP6.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide (CID 66812981) is N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide is Cc1cnc(C(=O)N[C@@H](C)[C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2cccc(F)c2)s1.
What is the InChIKey of N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is CXZWHCSORPLFGV-SSOJOUAXSA-N. The full InChI is InChI=1S/C27H22F2N4O2S/c1-16-14-30-27(36-16)26(34)32-17(2)25(18-4-3-5-21(29)12-18)35-23-10-11-24-19(13-23)15-31-33(24)22-8-6-20(28)7-9-22/h3-15,17,25H,1-2H3,(H,32,34)/t17-,25+/m0/s1.
What are the key properties of N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide?
N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-5-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 66812981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).